N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide

C26H23ClN6O2 — CID 118162785

IUPACN-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(Cl)ccc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
InChIInChI=1S/C26H23ClN6O2/c1-2-23(34)30-19-5-3-4-17(14-19)24-21(27)8-6-18-15-29-26(32-25(18)24)31-20-7-9-22(28-16-20)33-10-12-35-13-11-33/h2-9,14-16H,1,10-13H2,(H,30,34)(H,29,31,32)
InChIKeyMIQPGCGIMDSTMM-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.05
Rot. Bonds6

About N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 118162785) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID118162785
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC NameN-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(Cl)ccc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
InChIInChI=1S/C26H23ClN6O2/c1-2-23(34)30-19-5-3-4-17(14-19)24-21(27)8-6-18-15-29-26(32-25(18)24)31-20-7-9-22(28-16-20)33-10-12-35-13-11-33/h2-9,14-16H,1,10-13H2,(H,30,34)(H,29,31,32)
InChIKeyMIQPGCGIMDSTMM-UHFFFAOYSA-N
XLogP5.05
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 118162785) is N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(Cl)ccc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1.
What is the InChIKey of N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is MIQPGCGIMDSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-2-23(34)30-19-5-3-4-17(14-19)24-21(27)8-6-18-15-29-26(32-25(18)24)31-20-7-9-22(28-16-20)33-10-12-35-13-11-33/h2-9,14-16H,1,10-13H2,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 486.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118162785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).